REMARK Name = BDB000061 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.329 -0.796 0.487 0.00 0.00 -0.313 N ATOM 2 H LIG 1 0.053 0.088 0.138 0.00 0.00 +0.152 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -2.502 -0.009 -0.360 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -1.613 -1.091 -0.029 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -2.054 -2.419 -0.172 0.00 0.00 +0.051 A ATOM 6 C LIG 1 -3.334 -2.639 -0.634 0.00 0.00 +0.071 A ATOM 7 N LIG 1 -4.014 -3.840 -0.875 0.00 0.00 -0.295 N ATOM 8 C LIG 1 -5.311 -3.549 -1.350 0.00 0.00 +0.330 A ATOM 9 N LIG 1 -5.404 -2.140 -1.390 0.00 0.00 -0.295 N ATOM 10 C LIG 1 -6.549 -1.392 -1.819 0.00 0.00 +0.154 C ATOM 11 O LIG 1 -6.176 -4.352 -1.662 0.00 0.00 -0.246 OA ATOM 12 C LIG 1 -3.474 -5.154 -0.678 0.00 0.00 +0.154 C ATOM 13 C LIG 1 -4.192 -1.590 -0.954 0.00 0.00 +0.070 A ATOM 14 C LIG 1 -3.806 -0.275 -0.829 0.00 0.00 +0.038 A BRANCH 3 21 ATOM 15 C LIG 1 -0.015 4.003 -2.011 0.00 0.00 +0.065 C ATOM 16 C LIG 1 -0.902 3.335 -1.004 0.00 0.00 +0.039 A ATOM 17 N LIG 1 -1.293 4.069 0.063 0.00 0.00 -0.257 NA ATOM 18 C LIG 1 -2.076 3.475 0.992 0.00 0.00 +0.039 A ATOM 19 C LIG 1 -2.489 4.301 2.173 0.00 0.00 +0.065 C ATOM 20 C LIG 1 -2.492 2.152 0.887 0.00 0.00 +0.031 A ATOM 21 C LIG 1 -2.091 1.397 -0.218 0.00 0.00 -0.013 A ATOM 22 C LIG 1 -1.282 2.010 -1.181 0.00 0.00 +0.031 A ENDBRANCH 3 21 ENDBRANCH 1 4 BRANCH 1 23 ATOM 23 C LIG 1 0.586 -1.516 1.266 0.00 0.00 +0.044 A ATOM 24 C LIG 1 1.946 -1.241 1.194 0.00 0.00 +0.071 A ATOM 25 C LIG 1 2.659 -0.227 0.417 0.00 0.00 +0.256 C ATOM 26 N LIG 1 3.992 -0.392 0.674 0.00 0.00 -0.222 N ATOM 27 C LIG 1 4.202 -1.374 1.603 0.00 0.00 +0.255 C ATOM 28 O LIG 1 5.249 -1.748 2.096 0.00 0.00 -0.270 OA ATOM 29 O LIG 1 2.108 0.599 -0.288 0.00 0.00 -0.269 OA ATOM 30 C LIG 1 2.893 -1.940 1.922 0.00 0.00 +0.051 A ATOM 31 C LIG 1 2.550 -2.966 2.777 0.00 0.00 +0.014 A ATOM 32 C LIG 1 1.193 -3.272 2.881 0.00 0.00 +0.003 A ATOM 33 C LIG 1 0.227 -2.558 2.135 0.00 0.00 +0.024 A BRANCH 26 34 ATOM 34 C LIG 1 5.046 0.508 0.230 0.00 0.00 +0.171 C ATOM 35 C LIG 1 4.967 1.809 1.037 0.00 0.00 +0.240 C ATOM 36 O LIG 1 4.438 1.896 2.143 0.00 0.00 -0.273 OA ATOM 37 N LIG 1 5.595 2.899 0.475 0.00 0.00 -0.255 N ATOM 38 H LIG 1 5.550 3.756 1.009 0.00 0.00 +0.158 HD ATOM 39 C LIG 1 6.136 3.003 -0.782 0.00 0.00 +0.219 C ATOM 40 O LIG 1 6.600 4.064 -1.187 0.00 0.00 -0.275 OA ATOM 41 C LIG 1 6.183 1.736 -1.605 0.00 0.00 +0.098 C ATOM 42 C LIG 1 5.022 0.814 -1.265 0.00 0.00 +0.041 C ENDBRANCH 26 34 ENDBRANCH 1 23 TORSDOF 4